K12Mg(Pb2O5)2

Alexandria ALEX

Alex-ID: agm005243154 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K12Mg(Pb2O5)2

Alex-ID

agm005243154

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

690.68

Å³

Cell a

6.9744

Cell b

7.9756

Cell c

13.0405

α angle

77.41

β angle

78.36

γ angle

82.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K12Mg(Pb2O5)2

12.00 · 44.4%

1.00 · 3.7%

4.00 · 14.8%

10.00 · 37.0%

Energy & Stability

Energy above hull

0.1413

eV/atom

Formation energy

-1.4164

eV/atom

Corrected total energy

-117.4802

Raw total energy

-110.4573

Electronic Structure

Indirect band gap

0.9195

Direct band gap

1.0708

DOS at Fermi level

-0.0561

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D12_5_spg1

Decomposition

K4PbO3 K6Pb2O5 KPb MgO

Computed at

2023-05-11 05:55:04.046349

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243154).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005243154
data_agm005243154
_cell_length_a     6.97438
_cell_length_b     7.97565
_cell_length_c     13.04055
_cell_angle_alpha  77.41290
_cell_angle_beta   78.36454
_cell_angle_gamma  82.61000
_cell_volume       690.67611
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.40879 0.60199 0.36402 1.00000
  K2 K 0.52709 0.40163 0.63557 1.00000
  K3 K 0.87263 0.40083 0.35139 1.00000
  K4 K 0.99396 0.53906 0.56491 1.00000
  K5 K 0.31636 0.95673 0.13747 1.00000
  K6 K 0.70230 0.05402 0.87184 1.00000
  K7 K 0.32382 0.50563 0.12339 1.00000
  K8 K 0.65453 0.50252 0.87725 1.00000
  K9 K 0.78127 0.70184 0.11415 1.00000
  K10 K 0.20018 0.30711 0.88708 1.00000
  K11 K 0.41585 0.14157 0.37532 1.00000
  K12 K 0.58935 0.85238 0.63597 1.00000
  Mg1 Mg 0.08298 0.71414 0.75015 1.00000
  Pb1 Pb 0.85748 0.84967 0.34622 1.00000
  Pb2 Pb 0.14819 0.13344 0.65644 1.00000
  Pb3 Pb 0.72795 0.19548 0.12604 1.00000
  Pb4 Pb 0.27449 0.85221 0.89559 1.00000
  O1 O 0.62398 0.94121 0.23899 1.00000
  O2 O 0.39191 0.07721 0.76636 1.00000
  O3 O 0.49169 0.23966 0.03277 1.00000
  O4 O 0.51108 0.76817 0.98257 1.00000
  O5 O 0.69411 0.65224 0.46450 1.00000
  O6 O 0.29268 0.32501 0.52201 1.00000
  O7 O 0.61251 0.37963 0.23233 1.00000
  O8 O 0.34387 0.64804 0.78520 1.00000
  O9 O 0.05466 0.67842 0.25392 1.00000
  O10 O 0.93962 0.30517 0.74292 1.00000

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